Molecule

ID:71890

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₅S
Molecular Mass
213.3032
Exact Mass
213.10481651
Charge
0
InChI
InChI=1S/C8H15N5S/c9-13-7(10-11-8(13)14)6-12-4-2-1-3-5-12/h1-6,9H2,(H,11,14)
InChIKey
BUDUOZYSHYJFPJ-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1N)CN1CCCCC1
Isomeric Smiles
n1(c(nnc1CN1CCCCC1)S)N
Calculated Properties
JChem
Acid pKa
7.789993
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1789947
LogD (pH = 7.4)
-0.5962632
Log P
-0.5503005
Molar Refractivity
62.6186
Polarizability
22.323608
Polar Surface Area
59.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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